[
  {
    "molid": "mol18389",
    "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -4.826493263244629,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc([NH2+]c2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -7.160072326660156,
        "relative_population": 0.11558418174094894
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3[NH3+])ncc2C(N)=O)c1",
        "std_free_energy": -8.82839298248291,
        "relative_population": 0.6129723117898398
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cccc(Nc2nc([NH2+][C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -7.836260795593262,
        "relative_population": 0.2272811005177818
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]